Materials Data on Na5SrTaP4 by Materials Project

Abstract

Na5SrTaP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five P3- atoms to form distorted NaP5 square pyramids that share corners with three equivalent NaP5 square pyramids, a cornercorner with one TaP4 tetrahedra, corners with seven NaP4 trigonal pyramids, edges with three NaP5 square pyramids, edges with two equivalent TaP4 tetrahedra, and edges with four NaP4 trigonal pyramids. There are a spread of Na–P bond distances ranging from 3.06–3.31 Å. In the second Na1+ site, Na1+ is bonded to five P3- atoms to form distorted NaP5 square pyramids that share corners with five NaP5 square pyramids, a cornercorner with one TaP4 tetrahedra, corners with seven NaP4 trigonal pyramids, an edgeedge with one NaP5 square pyramid, edges with two equivalent TaP4 tetrahedra, and edges with four NaP4 trigonal pyramids. There are a spread of Na–P bond distances ranging from 3.03–3.28 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with six NaP5 square pyramids, corners with two equivalent TaP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with two equivalent NaP5 square pyramids, and an edgeedge with one TaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.88–3.08 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with four NaP5 square pyramids, corners with two equivalent TaP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with three NaP5 square pyramids, and an edgeedge with one TaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.90–3.07 Å. In the fifth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with four NaP5 square pyramids, corners with two equivalent TaP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with three NaP5 square pyramids, and an edgeedge with one TaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.92–3.10 Å. Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.02–3.56 Å. Ta5+ is bonded to four P3- atoms to form TaP4 tetrahedra that share corners with two NaP5 square pyramids, corners with six NaP4 trigonal pyramids, edges with four NaP5 square pyramids, and edges with three NaP4 trigonal pyramids. There are a spread of Ta–P bond distances ranging from 2.39–2.42 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to five Na1+, two equivalent Sr2+, and one Ta5+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Ta5+ atom. In the third P3- site, P3- is bonded in a 1-coordinate geometry to six Na1+, one Sr2+, and one Ta5+ atom. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to six Na1+, one Sr2+, and one Ta5+ atom.